*********************************************************** * TeraChem v1.4b * * Hg Version: * * Chemistry at the Speed of Graphics * *********************************************************** * This program may only be used in connection with * * a valid license from PetaChem, LLC. Use of this program * * or results thereof indicates acceptance of all terms * * and conditions stated in the license and that a valid * * license agreement between the user and PetaChem, LLC * * exists. PetaChem, LLC does not warrant the correctness * * of results or their suitability for any purpose. * * Please email bugs, suggestions, and comments to * * help@petachem.com * *********************************************************** Job started Wed Jan 12 15:21:28 2011 On firegpu-6-4.local (available memory: 70399 MB) XYZ coordinates molecules/vali.xyz Orbitals will be written to scr/orbitals.log every 1000000000 time step Spin multiplicity: 1 Using DIIS algorithm to converge WF WF convergence threshold: 3.00e-05 Maximum number of SCF iterations: 100 PRECISION: DYNAMIC X-matrix tolerance: 1.00e-04 Method: RKS DFT functional: B3LYP with VWN1 correlation DFT grid type: 1 Using dynamic DFT grids. Initial guess generated by maximum overlap ****************************************** **** SINGLE POINT ENERGY CALCULATIONS **** ****************************************** using 8 out of 8 CUDA devices Device 0, Tesla C2050, 3071MB, CC 2.0 -- THREAD 0 Device 1, Tesla C2050, 3071MB, CC 2.0 -- THREAD 1 Device 2, Tesla C2050, 3071MB, CC 2.0 -- THREAD 2 Device 3, Tesla C2050, 3071MB, CC 2.0 -- THREAD 3 Device 4, Tesla C2050, 3071MB, CC 2.0 -- THREAD 4 Device 5, Tesla C2050, 3071MB, CC 2.0 -- THREAD 5 Device 6, Tesla C2050, 3071MB, CC 2.0 -- THREAD 6 Device 7, Tesla C2050, 3071MB, CC 2.0 -- THREAD 7 --------------------------------------------------------- CPU Memory Available: 9052.54 MegaWords GPU Memory Available: 383.90 MegaWords Maximum recommended basis set size: 13300 basis functions (limited by GPU memory) --------------------------------------------------------- Basis set: 6-31g Total atoms: 168 Total charge: 0 Total electrons: 600 (300-alpha, 300-beta) Total orbitals: 882 Total AO shells: 570 (414 S-shells; 156 P-shells; 0 D-shells) The spin state is singlet Nuclear repulsion energy (QM atoms): 16601.826576391410 a.u. 0: CUBLAS initialized 1: CUBLAS initialized 2: CUBLAS initialized 3: CUBLAS initialized 4: CUBLAS initialized 5: CUBLAS initialized 6: CUBLAS initialized 7: CUBLAS initialized Setting up the DFT grid... time to set the grid = 0.11 s DFT grid points: 155257 (924 points/atom) Setting up the DFT grid... time to set the grid = 0.20 s DFT grid points: 433869 (2582 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) ---------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 5.107026e-15 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 1 <<< 1 0.2055624132 -3778.0631930679 600.0079778943 -415.8190528830 -3778.0631930679 3.91 >>> SWITCHING TO GRID 0 <<< 2 0.3893841437 -2.0542110647 600.0784597176 -430.8629526359 -3780.1174041327 3.33 3 0.2328958817 -8.9087687945 600.0918787471 -428.9572018698 -3789.0261729272 3.30 4 0.0878318789 -3.4807658877 600.0919895487 -425.1508068528 -3792.5069388149 3.14 5 0.0480178705 -0.1922467484 600.0899053514 -426.0640939155 -3792.6991855633 3.02 6 0.0140757501 -0.0899081517 600.0903758169 -426.4794714361 -3792.7890937150 2.89 7 0.0037858792 -0.0119483548 600.0903789340 -426.3659660814 -3792.8010420699 2.66 THRESPDP set to 2.81e-04 >>> SWITCHING TO GRID 1 <<< 8 0.0008008704 +0.0286457216 600.0059817051 -426.2667370822 -3792.7723963483 4.39 9 0.0003485091 -0.0001691198 600.0060001487 -426.2705767993 -3792.7725654681 3.32 10 0.0004705753 -0.0000481323 600.0060149720 -426.2716991807 -3792.7726136004 3.33 11 0.0002180596 -0.0000352514 600.0060327513 -426.2725848313 -3792.7726488518 3.32 12 0.0000337701 -0.0000063400 600.0060321141 -426.2734373599 -3792.7726551919 3.13 13 0.0000279459 -0.0000000741 600.0060313053 -426.2736319397 -3792.7726552659 2.99 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -3792.7726552659 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.346107, 2.573230, -0.948771} (|D| = 3.055107) DEBYE Writing out molden info Total processing time: 44.17 sec Job finished: Wed Jan 12 15:23:49 2011